1
******************************************************************************
2
tstart called on ganymede.local
3
Tue Nov 15 17:03:13 2005
10
LABEL = (S)-(-)-2-methyl-oxirane optical rotation
15
Parsed basis sets from /Users/crawdad/share/pbasis.dat
17
-Geometry before Center-of-Mass shift (a.u.):
19
------------ ----------------- ----------------- -----------------
20
CARBON 0.287489683820 -0.067652190391 0.918023216074
21
CARBON -1.964322921978 1.163954045953 -0.115743827074
22
CARBON 2.848089185331 0.184826540039 -0.280548720264
23
OXYGEN -1.565099409631 -1.489572731045 -0.452458983171
24
HYDROGEN 0.290498127594 -0.471029320461 2.933111737009
25
HYDROGEN -3.520895887949 1.666589033574 1.121236789981
26
HYDROGEN -1.794874972034 2.294524192592 -1.819373379750
27
HYDROGEN 3.924594271437 -1.561270824778 -0.069298141727
28
HYDROGEN 3.920170422897 1.704132219789 0.614361257243
29
HYDROGEN 2.673763852610 0.596873732945 -2.290759858423
32
-Rotational constants (cm-1) :
33
A = 0.60799 B = 0.22239 C = 0.19815
34
It is an asymmetric top.
36
-Geometry after Center-of-Mass shift and reorientation (a.u.):
38
------------ ----------------- ----------------- -----------------
39
CARBON 0.398716766780 0.090071262216 0.914553464907
40
CARBON -1.815961124301 1.301113297408 -0.218922278234
41
CARBON 2.944583790541 0.089686611109 -0.340656060391
42
OXYGEN -1.540601865320 -1.388923982664 -0.261789231915
43
HYDROGEN 0.422449279077 -0.086242661681 2.961906408369
44
HYDROGEN -3.324941348432 2.009268377310 0.975723042409
45
HYDROGEN -1.629429409773 2.226070899509 -2.040711088923
46
HYDROGEN 3.946914047697 -1.669651524430 0.049740398596
47
HYDROGEN 4.099500439688 1.648286521387 0.363222941647
48
HYDROGEN 2.750207614479 0.283020580912 -2.381724630794
51
-SYMMETRY INFORMATION:
52
Computational point group is C1
53
Number of irr. rep. = 1
55
Number of unique atoms = 10
60
-Basis set on unique center 1:
61
( (S ( 71.61683700 0.15432897)
62
( 13.04509600 0.53532814)
63
( 3.53051220 0.44463454) )
64
(S ( 2.94124940 -0.09996723)
65
( 0.68348310 0.39951283)
66
( 0.22228990 0.70011547) )
67
(P ( 2.94124940 0.15591627)
68
( 0.68348310 0.60768372)
69
( 0.22228990 0.39195739) )
72
-Basis set on unique center 2:
73
( (S ( 71.61683700 0.15432897)
74
( 13.04509600 0.53532814)
75
( 3.53051220 0.44463454) )
76
(S ( 2.94124940 -0.09996723)
77
( 0.68348310 0.39951283)
78
( 0.22228990 0.70011547) )
79
(P ( 2.94124940 0.15591627)
80
( 0.68348310 0.60768372)
81
( 0.22228990 0.39195739) )
84
-Basis set on unique center 3:
85
( (S ( 71.61683700 0.15432897)
86
( 13.04509600 0.53532814)
87
( 3.53051220 0.44463454) )
88
(S ( 2.94124940 -0.09996723)
89
( 0.68348310 0.39951283)
90
( 0.22228990 0.70011547) )
91
(P ( 2.94124940 0.15591627)
92
( 0.68348310 0.60768372)
93
( 0.22228990 0.39195739) )
96
-Basis set on unique center 4:
97
( (S ( 130.70932000 0.15432897)
98
( 23.80886100 0.53532814)
99
( 6.44360830 0.44463454) )
100
(S ( 5.03315130 -0.09996723)
101
( 1.16959610 0.39951283)
102
( 0.38038900 0.70011547) )
103
(P ( 5.03315130 0.15591627)
104
( 1.16959610 0.60768372)
105
( 0.38038900 0.39195739) )
108
-Basis set on unique center 5:
109
( (S ( 3.42525091 0.15432897)
110
( 0.62391373 0.53532814)
111
( 0.16885540 0.44463454) )
114
-Basis set on unique center 6:
115
( (S ( 3.42525091 0.15432897)
116
( 0.62391373 0.53532814)
117
( 0.16885540 0.44463454) )
120
-Basis set on unique center 7:
121
( (S ( 3.42525091 0.15432897)
122
( 0.62391373 0.53532814)
123
( 0.16885540 0.44463454) )
126
-Basis set on unique center 8:
127
( (S ( 3.42525091 0.15432897)
128
( 0.62391373 0.53532814)
129
( 0.16885540 0.44463454) )
132
-Basis set on unique center 9:
133
( (S ( 3.42525091 0.15432897)
134
( 0.62391373 0.53532814)
135
( 0.16885540 0.44463454) )
138
-Basis set on unique center 10:
139
( (S ( 3.42525091 0.15432897)
140
( 0.62391373 0.53532814)
141
( 0.16885540 0.44463454) )
145
-BASIS SET INFORMATION:
146
Total number of shells = 18
147
Number of primitives = 54
156
-Unique atoms in the canonical coordinate system (a.u.):
158
------------ ----------------- ----------------- -----------------
159
CARBON 0.398716766780 0.090071262216 0.914553464907
160
CARBON -1.815961124301 1.301113297408 -0.218922278234
161
CARBON 2.944583790541 0.089686611109 -0.340656060391
162
OXYGEN -1.540601865320 -1.388923982664 -0.261789231915
163
HYDROGEN 0.422449279077 -0.086242661681 2.961906408369
164
HYDROGEN -3.324941348432 2.009268377310 0.975723042409
165
HYDROGEN -1.629429409773 2.226070899509 -2.040711088923
166
HYDROGEN 3.946914047697 -1.669651524430 0.049740398596
167
HYDROGEN 4.099500439688 1.648286521387 0.363222941647
168
HYDROGEN 2.750207614479 0.283020580912 -2.381724630794
171
-Geometry in the canonical coordinate system (a.u.):
173
------------ ----------------- ----------------- -----------------
174
CARBON 0.398716766780 0.090071262216 0.914553464907
175
CARBON -1.815961124301 1.301113297408 -0.218922278234
176
CARBON 2.944583790541 0.089686611109 -0.340656060391
177
OXYGEN -1.540601865320 -1.388923982664 -0.261789231915
178
HYDROGEN 0.422449279077 -0.086242661681 2.961906408369
179
HYDROGEN -3.324941348432 2.009268377310 0.975723042409
180
HYDROGEN -1.629429409773 2.226070899509 -2.040711088923
181
HYDROGEN 3.946914047697 -1.669651524430 0.049740398596
182
HYDROGEN 4.099500439688 1.648286521387 0.363222941647
183
HYDROGEN 2.750207614479 0.283020580912 -2.381724630794
186
-Geometry in the canonical coordinate system (Angstrom):
188
------------ ----------------- ----------------- -----------------
189
CARBON 0.210991841775 0.047663662754 0.483960886623
190
CARBON -0.960965312049 0.688519555360 -0.115848688941
191
CARBON 1.558206749729 0.047460114139 -0.180267436893
192
OXYGEN -0.815251456894 -0.734986972217 -0.138532905563
193
HYDROGEN 0.223550547344 -0.045637654455 1.567373484976
194
HYDROGEN -1.759483315850 1.063259112407 0.516330435368
195
HYDROGEN -0.862256972503 1.177986074681 -1.079897880040
196
HYDROGEN 2.088617117800 -0.883541600487 0.026321487293
197
HYDROGEN 2.169362364949 0.872235726951 0.192209317034
198
HYDROGEN 1.455347299609 0.149768052417 -1.260354487999
201
-Geometry in the reference coordinate system (a.u.):
203
------------ ----------------- ----------------- -----------------
204
CARBON 0.398716766780 0.090071262216 0.914553464907
205
CARBON -1.815961124301 1.301113297408 -0.218922278234
206
CARBON 2.944583790541 0.089686611109 -0.340656060391
207
OXYGEN -1.540601865320 -1.388923982664 -0.261789231915
208
HYDROGEN 0.422449279077 -0.086242661681 2.961906408369
209
HYDROGEN -3.324941348432 2.009268377310 0.975723042409
210
HYDROGEN -1.629429409773 2.226070899509 -2.040711088923
211
HYDROGEN 3.946914047697 -1.669651524430 0.049740398596
212
HYDROGEN 4.099500439688 1.648286521387 0.363222941647
213
HYDROGEN 2.750207614479 0.283020580912 -2.381724630794
216
--------------------------------------------------------------------------
218
Nuclear Repulsion Energy (a.u.) = 124.788543650596
220
-The Interatomic Distances in angstroms:
225
2 1.4642238 0.0000000
226
3 1.5020610 2.6002567 0.0000000
227
4 1.4329047 1.4311247 2.4994538 0.0000000
228
5 1.0874952 2.1852463 2.2009596 2.1129195 0.0000000
229
6 2.2170373 1.0852240 3.5389495 2.1340358 2.5033511 0.0000000
230
7 2.2079733 1.0856849 2.8188772 2.1325673 3.1119574 1.8346995 0.0000000
231
8 2.1452398 3.4338814 1.0912279 2.9123355 2.5603511 4.3402786 3.7658034 0.0000000
232
9 2.1448201 3.1508099 1.0920187 3.4059470 2.5533804 3.9468181 3.3018867 1.7654440 0.0000000
233
10 2.1451065 2.7274005 1.0897867 2.6827027 3.0905585 3.7849982 2.5418667 1.7675674 1.7724894 0.0000000
235
Note: To print *all* bond angles, out-of-plane
236
angles, and torsion angles set print = 3
239
******************************************************************************
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tstop called on ganymede.local
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Tue Nov 15 17:03:13 2005
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user time = 0.13 seconds = 0.00 minutes
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system time = 0.03 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
247
tstart called on ganymede.local
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Tue Nov 15 17:03:13 2005
250
--------------------------------------------
251
CINTS: An integrals program written in C
252
Justin T. Fermann and Edward F. Valeev
253
--------------------------------------------
258
Integral tolerance = 1e-15
259
Max. memory to use = 2500000 double words
260
Number of threads = 1
261
LIBINT's real type length = 64 bit
263
-CALCULATION CONSTANTS:
264
Label = (S)-(-)-2-methyl-oxirane optical rotation
266
Number of atomic orbitals = 26
267
Number of symmetry orbitals = 26
268
Maximum AM in the basis = 1
270
-SYMMETRY INFORMATION;
271
Computational point group = C1
274
Wrote 60722 two-electron integrals to IWL file 33
276
******************************************************************************
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tstop called on ganymede.local
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Tue Nov 15 17:03:13 2005
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user time = 0.57 seconds = 0.01 minutes
281
system time = 0.05 seconds = 0.00 minutes
282
total time = 0 seconds = 0.00 minutes
283
******************************************************************************
284
tstart called on ganymede.local
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Tue Nov 15 17:03:13 2005
288
------------------------------------------
290
CSCF3.0: An SCF program written in C
292
Written by too many people to mention here
294
------------------------------------------
296
I think the multiplicity is 1.
297
If this is wrong, please specify the MULTP keyword
299
label = (S)-(-)-2-methyl-oxirane optical rotation
310
nuclear repulsion energy 124.7885436505956
311
first run, so defaulting to core-hamiltonian guess
313
level shift = 0.100000
314
diis scale factor = 1.000000
315
iterations before extrapolation = 0
316
6 error matrices will be kept
318
keeping integrals in 988496 bytes of core
320
The lowest eigenvalue of the overlap matrix was 2.090250e-01
322
Using core guess to determine occupations
329
reading integrals in the IWL format from files 33,35,36,37
330
wrote 61400 integrals to file92
332
iter total energy delta E delta P diiser
333
1 -171.2977077356 2.960863e+02 0.000000e+00 0.000000e+00
334
2 -167.9748188153 -3.322889e+00 5.668653e-02 4.610334e-01
335
3 -170.7484818855 2.773663e+00 8.098768e-03 6.071476e-01
336
4 -170.8263801626 7.789828e-02 4.577775e-04 5.628896e-01
337
5 -171.0002765842 1.738964e-01 1.470191e-03 5.648089e-01
338
6 -170.9908121098 -9.464474e-03 3.433133e-04 5.705072e-01
339
7 -171.1471806368 1.563685e-01 1.013730e-03 5.702181e-01
340
8 -171.8133244861 6.661438e-01 5.265869e-02 5.745579e-01
341
9 -188.7881441619 1.697482e+01 3.741437e-02 6.176538e-01
342
10 -188.9497114899 1.615673e-01 8.082623e-03 3.136523e-01
343
11 -189.3495758674 3.998644e-01 4.341044e-03 1.993916e-01
344
12 -189.4611372748 1.115614e-01 2.445725e-03 1.165091e-01
345
13 -189.5042970073 4.315973e-02 1.497128e-03 4.646865e-02
346
14 -189.5132300097 8.933002e-03 8.813681e-04 2.403327e-02
347
15 -189.5134103168 1.803072e-04 1.320041e-04 3.817249e-03
348
16 -189.5134165284 6.211527e-06 2.934467e-05 5.308543e-04
349
17 -189.5134171543 6.259209e-07 9.622808e-06 1.914128e-04
350
18 -189.5134172230 6.868032e-08 3.308381e-06 6.441766e-05
351
19 -189.5134172280 5.063555e-09 9.499943e-07 1.667281e-05
352
20 -189.5134172283 2.544311e-10 2.055084e-07 3.999081e-06
353
21 -189.5134172283 9.265477e-12 3.348450e-08 7.751497e-07
354
22 -189.5134172283 1.818989e-12 1.256467e-08 2.773572e-07
355
23 -189.5134172283 -2.273737e-13 6.881519e-09 1.280927e-07
356
24 -189.5134172283 5.684342e-14 1.062852e-09 2.642474e-08
357
25 -189.5134172283 5.684342e-14 3.271198e-10 8.950868e-09
358
26 -189.5134172283 -4.547474e-13 1.133236e-10 2.946726e-09
359
27 -189.5134172283 3.410605e-13 3.035944e-11 8.536442e-10
361
Orbital energies (a.u.):
363
Doubly occupied orbitals
364
1A -20.280858 2A -11.097188 3A -11.087381
365
4A -11.052915 5A -1.350987 6A -0.970429
366
7A -0.859865 8A -0.772265 9A -0.652106
367
10A -0.586045 11A -0.550913 12A -0.519890
368
13A -0.483933 14A -0.444905 15A -0.370357
373
17A 0.452981 18A 0.575949 19A 0.620340
374
20A 0.661293 21A 0.688922 22A 0.701322
375
23A 0.731008 24A 0.743161 25A 0.833770
379
SCF total energy = -189.513417228295
380
kinetic energy = 187.893913048622
381
nuc. attr. energy = -693.624200440189
382
elec. rep. energy = 316.216870163272
383
potential energy = -377.407330276917
384
virial theorem = 1.991454408857
385
wavefunction norm = 1.000000000000
386
******************************************************************************
387
tstop called on ganymede.local
388
Tue Nov 15 17:03:13 2005
390
user time = 0.10 seconds = 0.00 minutes
391
system time = 0.03 seconds = 0.00 minutes
392
total time = 0 seconds = 0.00 minutes
393
******************************************************************************
394
tstart called on ganymede.local
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Tue Nov 15 17:03:13 2005
398
**************************************************
399
* TRANSQT: Program to transform integrals from *
400
* the SO basis to the MO basis. *
402
* Daniel, David, & Justin *
404
**************************************************
409
Reference orbitals = RHF
413
Delete Restricted Docc = Yes
415
Memory (Mbytes) = 256.0
428
Frozen Core OEI file = 35
430
Delete TEI source file = Yes
431
Add TPDM Ref Part = No
432
Do Bare OEI tranform = Yes
433
Do FZC OEI tranform = Yes
438
Print Sorted TE Ints = No
439
Print Sorted OE Ints = No
441
Check C Orthonormality = No
444
Semicanonical orbitals = No
447
Chkpt File Parameters:
453
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
454
----- ----- ----- ------ ------ ------ ------ ------
457
Nuclear Repulsion Energy = 124.7885436506
458
Total SCF Energy = -189.5134172283
460
Reading one-electron integrals...done.
462
Pre-sorting two-electron ints...
465
Frozen core energy = -209.079840310696426
466
Transforming two-electron ints...
468
Sorting half-transformed integrals...
469
Finished half-transform...
470
Working on second half...
472
Transformation finished.
473
Two-electron integrals written to file72.
475
Transforming one-electron integrals...
476
One-electron integrals written to file 35.
477
Frozen-core operator written to file 35.
478
******************************************************************************
479
tstop called on ganymede.local
480
Tue Nov 15 17:03:15 2005
482
user time = 0.53 seconds = 0.01 minutes
483
system time = 2.07 seconds = 0.03 minutes
484
total time = 2 seconds = 0.03 minutes
485
******************************************************************************
486
tstart called on ganymede.local
487
Tue Nov 15 17:03:15 2005
490
**************************
494
**************************
501
Derivative = Response
502
Memory (Mbytes) = 256.0
514
Number of active MOs = 22
516
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
517
----- ----- ------ ------ ------ ------ ------
520
Nuclear Rep. energy (chkpt) = 124.78854365059556
521
SCF energy (chkpt) = -189.51341722829517
523
Size of irrep 0 of <ab|cd> integrals: 0.010 (MW) / 0.080 (MB)
524
Total: 0.010 (MW) / 0.080 (MB)
526
Size of irrep 0 of <ia|bc> integrals: 0.012 (MW) / 0.096 (MB)
527
Total: 0.012 (MW) / 0.096 (MB)
529
Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB)
530
Total: 0.014 (MW) / 0.115 (MB)
533
Sorting File: B(+) <ab|cd> nbuckets = 1
534
One-electron energy = -194.60729270680537
535
Two-electron (AA) energy = 39.61732006831425
536
Two-electron (BB) energy = 39.61732006831425
537
Two-electron (AB) energy = 49.76785207029685
538
Two-electron energy = 89.38517213861110
539
Frozen-core energy (transqt) = -209.07984031069643
540
Reference energy = -189.51341722829511
541
******************************************************************************
542
tstop called on ganymede.local
543
Tue Nov 15 17:03:15 2005
545
user time = 0.07 seconds = 0.00 minutes
546
system time = 0.17 seconds = 0.00 minutes
547
total time = 0 seconds = 0.00 minutes
548
******************************************************************************
549
tstart called on ganymede.local
550
Tue Nov 15 17:03:15 2005
552
**************************
556
**************************
558
Nuclear Rep. energy (chkpt) = 124.788543650595557
559
SCF energy (chkpt) = -189.513417228295168
560
Reference energy (file100) = -189.513417228295111
566
Memory (Mbytes) = 256.0
568
Convergence = 1.0e-07
582
Solving CC Amplitude Equations
583
------------------------------
584
Iter Energy RMS T1Diag D1Diag New D1Diag
585
---- --------------------- --------- ---------- ---------- ----------
586
0 -0.198498320912783 0.000e+00 0.000000 0.000000 0.000000
587
1 -0.237008895051577 7.197e-02 0.005013 0.019208 0.019208
588
2 -0.254270329881353 2.556e-02 0.005982 0.022682 0.022682
589
3 -0.255782913950327 5.592e-03 0.006458 0.025003 0.025003
590
4 -0.256080255202454 1.875e-03 0.006481 0.025202 0.025202
591
5 -0.256086424647720 4.302e-04 0.006487 0.025253 0.025253
592
6 -0.256081430698034 9.732e-05 0.006489 0.025260 0.025260
593
7 -0.256080978868321 2.919e-05 0.006488 0.025256 0.025256
594
8 -0.256081338438312 1.108e-05 0.006488 0.025254 0.025254
595
9 -0.256081378024142 3.133e-06 0.006488 0.025253 0.025253
596
10 -0.256081316620828 1.163e-06 0.006488 0.025253 0.025253
597
11 -0.256081315493394 4.447e-07 0.006488 0.025253 0.025253
598
12 -0.256081326446709 1.783e-07 0.006488 0.025253 0.025253
599
13 -0.256081332965712 5.451e-08 0.006488 0.025253 0.025253
601
Iterations converged.
604
Largest TIA Amplitudes:
616
Largest TIjAb Amplitudes:
617
10 10 0 0 -0.0729527809
618
9 9 0 0 -0.0599470005
619
6 6 6 6 -0.0458883295
620
9 10 0 1 -0.0399836289
621
10 9 1 0 -0.0399836289
622
10 10 1 1 -0.0353807505
623
9 10 1 0 -0.0308742192
624
10 9 0 1 -0.0308742192
625
8 8 2 2 -0.0255612997
626
9 9 1 1 -0.0225414514
628
SCF energy (chkpt) = -189.513417228295168
629
Reference energy (file100) = -189.513417228295111
630
MP2 correlation energy = -0.198498320912783
631
Total MP2 energy = -189.711915549207902
632
CCSD correlation energy = -0.256081332965712
633
Total CCSD energy = -189.769498561260832
635
******************************************************************************
636
tstop called on ganymede.local
637
Tue Nov 15 17:03:17 2005
639
user time = 1.43 seconds = 0.02 minutes
640
system time = 2.02 seconds = 0.03 minutes
641
total time = 2 seconds = 0.03 minutes
642
******************************************************************************
643
tstart called on ganymede.local
644
Tue Nov 15 17:03:17 2005
647
**************************
651
**************************
653
******************************************************************************
654
tstop called on ganymede.local
655
Tue Nov 15 17:03:18 2005
657
user time = 0.15 seconds = 0.00 minutes
658
system time = 0.25 seconds = 0.00 minutes
659
total time = 1 seconds = 0.02 minutes
660
******************************************************************************
661
tstart called on ganymede.local
662
Tue Nov 15 17:03:18 2005
665
**************************
667
**************************
670
Nuclear Rep. energy (chkpt) = 124.788543650595557
671
Reference (chkpt) = 0
672
SCF energy (chkpt) = -189.513417228295168
673
Reference energy (CC_INFO) = -189.513417228295111
674
CCSD energy (CC_INFO) = -0.256081332965712
675
Total CCSD energy (CC_INFO) = -189.769498561260832
680
Convergence = 1.0e-07
687
Paramaters for left-handed eigenvectors:
688
Irr Root Ground-State? EOM energy R0
689
1 0 0 Yes 0.0000000000 1.0000000000
690
Labels for eigenvector 1:
691
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
692
Symmetry of left-hand state: A
693
Symmetry of left-hand eigenvector: A
695
Solving Lambda Equations
696
------------------------
697
Iter PseudoEnergy or Norm RMS
698
---- --------------------- --------
699
0 -0.256237867135630 0.000e+00
700
1 -0.252169296048581 1.810e-02
701
2 -0.250666591468786 3.407e-03
702
3 -0.250393578423079 1.323e-03
703
4 -0.250341090407492 4.043e-04
704
5 -0.250345449346469 1.111e-04
705
6 -0.250347091937900 2.990e-05
706
7 -0.250347327784624 8.505e-06
707
8 -0.250347415450488 3.205e-06
708
9 -0.250347444054446 1.342e-06
709
10 -0.250347448014278 5.614e-07
710
11 -0.250347442955755 2.263e-07
711
12 -0.250347439628783 7.511e-08
713
Iterations converged.
715
Overlap <L|e^T> = 0.86083044988
716
******************************************************************************
717
tstop called on ganymede.local
718
Tue Nov 15 17:03:19 2005
720
user time = 0.82 seconds = 0.01 minutes
721
system time = 1.15 seconds = 0.02 minutes
722
total time = 1 seconds = 0.02 minutes
723
******************************************************************************
724
tstart called on ganymede.local
725
Tue Nov 15 17:03:19 2005
727
--------------------------------------------
728
CINTS: An integrals program written in C
729
Justin T. Fermann and Edward F. Valeev
730
--------------------------------------------
735
Integral tolerance = 1e-15
736
Max. memory to use = 2500000 double words
737
Number of threads = 1
738
LIBINT's real type length = 64 bit
740
-CALCULATION CONSTANTS:
741
Label = (S)-(-)-2-methyl-oxirane optical rotation
743
Number of atomic orbitals = 26
744
Number of symmetry orbitals = 26
745
Maximum AM in the basis = 1
747
-SYMMETRY INFORMATION;
748
Computational point group = C1
750
Reference point for elec. mom. ints. = (0.000, 0.000, 0.000)
751
Reference point for ang. mom. ints. = (0.000, 0.000, 0.000)
752
******************************************************************************
753
tstop called on ganymede.local
754
Tue Nov 15 17:03:19 2005
756
user time = 0.20 seconds = 0.00 minutes
757
system time = 0.15 seconds = 0.00 minutes
758
total time = 0 seconds = 0.00 minutes
759
******************************************************************************
760
tstart called on ganymede.local
761
Tue Nov 15 17:03:19 2005
763
**************************
767
**************************
773
Memory (Mbytes) = 256.0
777
Convergence = 1.0e-07
787
Applied field 0 = 0.072 E_h (633.00 nm, 1.959 eV, 15797.80 cm-1)
788
Applied field 1 = 0.128 E_h (355.00 nm, 3.493 eV, 28169.04 cm-1)
793
Computing Mu-X-Perturbed Wave Function (-0.072 E_h).
794
Iter Pseudopolarizability RMS
795
---- -------------------- -----------
797
1 15.816170311397 5.168e-01
798
2 18.062774092696 2.071e-01
799
3 18.104559333952 2.511e-02
800
4 18.116256525880 8.751e-03
801
5 18.115479729183 2.112e-03
802
6 18.115054517301 5.730e-04
803
7 18.115128929827 1.705e-04
804
8 18.115151564723 4.740e-05
805
9 18.115139453542 1.473e-05
806
10 18.115136943202 5.211e-06
807
11 18.115138171186 1.931e-06
808
12 18.115139647205 7.258e-07
809
13 18.115140012103 2.142e-07
810
-----------------------------------------
811
Converged Mu-X-Perturbed Wfn to 7.286e-08
813
Computing L-X-Perturbed Wave Function (0.072 E_h).
814
Iter Pseudopolarizability RMS
815
---- -------------------- -----------
817
1 3.097286482964 2.898e-01
818
2 3.812815382593 1.474e-01
819
3 3.878388820095 3.548e-02
820
4 3.885075291461 1.357e-02
821
5 3.885547573000 6.311e-03
822
6 3.886535627234 1.967e-03
823
7 3.886738509637 6.592e-04
824
8 3.886679390284 2.819e-04
825
9 3.886672016460 1.105e-04
826
10 3.886675757515 5.012e-05
827
11 3.886677200950 1.563e-05
828
12 3.886677228221 4.863e-06
829
13 3.886676667876 1.570e-06
830
14 3.886676503925 5.795e-07
831
15 3.886676515603 2.540e-07
832
16 3.886676594360 1.308e-07
833
-----------------------------------------
834
Converged L-X-Perturbed Wfn to 6.883e-08
836
Computing Mu-Y-Perturbed Wave Function (-0.072 E_h).
837
Iter Pseudopolarizability RMS
838
---- -------------------- -----------
840
1 12.358071301741 3.642e-01
841
2 13.442059223796 1.291e-01
842
3 13.471735855913 1.980e-02
843
4 13.480626715815 7.273e-03
844
5 13.480478605984 1.462e-03
845
6 13.480252256613 4.278e-04
846
7 13.480291821960 1.238e-04
847
8 13.480300887454 3.420e-05
848
9 13.480295424528 1.069e-05
849
10 13.480294054597 3.198e-06
850
11 13.480294735024 7.251e-07
851
12 13.480295206593 2.532e-07
852
-----------------------------------------
853
Converged Mu-Y-Perturbed Wfn to 9.054e-08
855
Computing L-Y-Perturbed Wave Function (0.072 E_h).
856
Iter Pseudopolarizability RMS
857
---- -------------------- -----------
859
1 8.714469608872 4.298e-01
860
2 10.170173101698 1.995e-01
861
3 10.331283131223 6.921e-02
862
4 10.360950431285 2.497e-02
863
5 10.363204067871 8.501e-03
864
6 10.364371089174 2.215e-03
865
7 10.364711441104 6.522e-04
866
8 10.364647906711 2.423e-04
867
9 10.364627837442 7.272e-05
868
10 10.364631229397 3.241e-05
869
11 10.364633557227 1.452e-05
870
12 10.364636340172 5.118e-06
871
13 10.364636359834 1.697e-06
872
14 10.364636370577 7.200e-07
873
15 10.364636529376 3.373e-07
874
16 10.364636777191 1.655e-07
875
-----------------------------------------
876
Converged L-Y-Perturbed Wfn to 7.578e-08
878
Computing Mu-Z-Perturbed Wave Function (-0.072 E_h).
879
Iter Pseudopolarizability RMS
880
---- -------------------- -----------
882
1 13.056804592784 3.885e-01
883
2 14.267491284510 1.302e-01
884
3 14.292978560143 1.823e-02
885
4 14.298030383345 5.608e-03
886
5 14.297563387592 1.444e-03
887
6 14.297515061565 3.537e-04
888
7 14.297572650679 1.167e-04
889
8 14.297570217169 4.005e-05
890
9 14.297564999872 1.369e-05
891
10 14.297564461271 4.565e-06
892
11 14.297565607429 1.438e-06
893
12 14.297566268423 3.760e-07
894
13 14.297566410207 1.222e-07
895
-----------------------------------------
896
Converged Mu-Z-Perturbed Wfn to 4.855e-08
898
Computing L-Z-Perturbed Wave Function (0.072 E_h).
899
Iter Pseudopolarizability RMS
900
---- -------------------- -----------
902
1 8.575077353211 4.321e-01
903
2 10.070227172021 1.974e-01
904
3 10.178849726826 4.501e-02
905
4 10.189903481977 1.342e-02
906
5 10.189264728803 6.893e-03
907
6 10.190157782353 2.786e-03
908
7 10.190619535826 9.701e-04
909
8 10.190563136466 3.609e-04
910
9 10.190559953085 1.081e-04
911
10 10.190559815865 4.742e-05
912
11 10.190566274975 2.069e-05
913
12 10.190568504848 7.249e-06
914
13 10.190568582887 2.676e-06
915
14 10.190568674684 9.982e-07
916
15 10.190568802643 3.921e-07
917
16 10.190568905188 1.713e-07
918
-----------------------------------------
919
Converged L-Z-Perturbed Wfn to 9.172e-08
921
Computing Mu-X-Perturbed Wave Function (0.072 E_h).
922
Iter Pseudopolarizability RMS
923
---- -------------------- -----------
925
1 18.555072110766 6.643e-01
926
2 22.075190510255 2.999e-01
927
3 22.166160023959 4.438e-02
928
4 22.198722476619 1.790e-02
929
5 22.196881242122 4.917e-03
930
6 22.195654054837 1.496e-03
931
7 22.195971995459 5.316e-04
932
8 22.196058499831 1.890e-04
933
9 22.195989592274 8.373e-05
934
10 22.195963939950 4.271e-05
935
11 22.195977279840 1.924e-05
936
12 22.195994627891 5.833e-06
937
13 22.195999447501 1.779e-06
938
14 22.196000533284 6.978e-07
939
15 22.196000350401 2.475e-07
940
-----------------------------------------
941
Converged Mu-X-Perturbed Wfn to 9.655e-08
943
Computing L*-X-Perturbed Wave Function (-0.072 E_h).
944
Iter Pseudopolarizability RMS
945
---- -------------------- -----------
947
1 2.661926229605 2.285e-01
948
2 3.125159737095 1.040e-01
949
3 3.153870439272 1.965e-02
950
4 3.155350088418 5.736e-03
951
5 3.155147629483 2.268e-03
952
6 3.155338723708 5.752e-04
953
7 3.155379553740 1.612e-04
954
8 3.155369985385 5.839e-05
955
9 3.155368406579 1.838e-05
956
10 3.155368436053 7.314e-06
957
11 3.155368739954 2.307e-06
958
12 3.155368915769 5.947e-07
959
13 3.155368943076 1.776e-07
960
-----------------------------------------
961
Converged L*-X-Perturbed Wfn to 6.239e-08
963
Computing Mu-Y-Perturbed Wave Function (0.072 E_h).
964
Iter Pseudopolarizability RMS
965
---- -------------------- -----------
967
1 14.325526742681 4.600e-01
968
2 15.946337141444 1.816e-01
969
3 16.002986430023 3.251e-02
970
4 16.024403399025 1.379e-02
971
5 16.024115840225 3.296e-03
972
6 16.023482763711 1.102e-03
973
7 16.023631002755 3.675e-04
974
8 16.023660362565 1.113e-04
975
9 16.023635804682 3.827e-05
976
10 16.023629111461 1.296e-05
977
11 16.023632659170 4.076e-06
978
12 16.023635679938 1.779e-06
979
13 16.023636211556 7.230e-07
980
14 16.023636087751 3.149e-07
981
15 16.023635941579 1.138e-07
982
-----------------------------------------
983
Converged Mu-Y-Perturbed Wfn to 4.989e-08
985
Computing L*-Y-Perturbed Wave Function (-0.072 E_h).
986
Iter Pseudopolarizability RMS
987
---- -------------------- -----------
989
1 7.553097125264 3.399e-01
990
2 8.518192329515 1.388e-01
991
3 8.582657501100 3.693e-02
992
4 8.588883682825 1.031e-02
993
5 8.588678131571 3.134e-03
994
6 8.588871416661 7.089e-04
995
7 8.588935424081 1.804e-04
996
8 8.588923550643 6.111e-05
997
9 8.588919625839 1.588e-05
998
10 8.588919909517 5.619e-06
999
11 8.588920410515 2.121e-06
1000
12 8.588920903050 6.416e-07
1001
13 8.588920995360 2.102e-07
1002
-----------------------------------------
1003
Converged L*-Y-Perturbed Wfn to 8.234e-08
1005
Computing Mu-Z-Perturbed Wave Function (0.072 E_h).
1006
Iter Pseudopolarizability RMS
1007
---- -------------------- -----------
1009
1 15.057140215811 4.887e-01
1010
2 16.853594261493 1.830e-01
1011
3 16.904385806020 3.053e-02
1012
4 16.917666593334 1.106e-02
1013
5 16.916647548888 3.215e-03
1014
6 16.916535395812 9.443e-04
1015
7 16.916740311444 3.806e-04
1016
8 16.916721395869 1.557e-04
1017
9 16.916696932262 5.748e-05
1018
10 16.916693826386 2.165e-05
1019
11 16.916700822647 8.209e-06
1020
12 16.916705003340 2.319e-06
1021
13 16.916705807334 8.087e-07
1022
14 16.916705870147 3.498e-07
1023
15 16.916705779089 1.550e-07
1024
-----------------------------------------
1025
Converged Mu-Z-Perturbed Wfn to 7.316e-08
1027
Computing L*-Z-Perturbed Wave Function (-0.072 E_h).
1028
Iter Pseudopolarizability RMS
1029
---- -------------------- -----------
1031
1 7.412700101801 3.422e-01
1032
2 8.398845767046 1.398e-01
1033
3 8.449005907732 2.630e-02
1034
4 8.452329675986 6.136e-03
1035
5 8.451781613071 2.569e-03
1036
6 8.451915476062 8.394e-04
1037
7 8.452009011203 2.560e-04
1038
8 8.452000090432 8.428e-05
1039
9 8.451998826570 2.125e-05
1040
10 8.451998347778 7.738e-06
1041
11 8.451999425892 2.935e-06
1042
12 8.452000007685 8.138e-07
1043
13 8.452000171019 2.819e-07
1044
-----------------------------------------
1045
Converged L*-Z-Perturbed Wfn to 9.980e-08
1047
CCSD Optical Rotation Tensor (Length Gauge):
1048
-------------------------------------------------------------------------
1049
Evaluated at omega = 0.071980 E_h (633.00 nm, 1.959 eV, 15797.80 cm-1)
1050
-------------------------------------------------------------------------
1054
0 -0.098201302106154 0.123180851562241 0.033202885236547
1055
1 0.005923375322669 -0.050810777306846 0.134824838168903
1056
2 0.167594068421702 -0.178586403587006 0.134493507402243
1058
Specific rotation using length-gauge electric-dipole Rosenfeld tensor.
1059
[alpha]_(0.072) = -38.80526 deg/[dm (g/cm^3)]
1061
Computing Mu-X-Perturbed Wave Function (-0.128 E_h).
1062
Iter Pseudopolarizability RMS
1063
---- -------------------- -----------
1065
1 14.949774136677 4.728e-01
1066
2 16.871411936948 1.818e-01
1067
3 16.903626341798 2.076e-02
1068
4 16.911903703484 6.871e-03
1069
5 16.911342449875 1.590e-03
1070
6 16.911049091342 4.168e-04
1071
7 16.911095085023 1.181e-04
1072
8 16.911109564924 3.100e-05
1073
9 16.911102625585 8.873e-06
1074
10 16.911101401391 2.748e-06
1075
11 16.911102041152 8.445e-07
1076
12 16.911102697069 3.229e-07
1077
13 16.911102863438 1.006e-07
1078
-----------------------------------------
1079
Converged Mu-X-Perturbed Wfn to 3.393e-08
1081
Computing L-X-Perturbed Wave Function (0.128 E_h).
1082
Iter Pseudopolarizability RMS
1083
---- -------------------- -----------
1085
1 3.307945746252 3.211e-01
1086
2 4.174456273272 1.715e-01
1087
3 4.269851052047 4.658e-02
1088
4 4.282991638665 2.028e-02
1089
5 4.285356025039 1.031e-02
1090
6 4.287649498801 3.586e-03
1091
7 4.288126191606 1.317e-03
1092
8 4.287996839528 6.132e-04
1093
9 4.287984299024 2.655e-04
1094
10 4.288000391726 1.266e-04
1095
11 4.288002970420 3.944e-05
1096
12 4.288001063662 1.358e-05
1097
13 4.287998238611 4.621e-06
1098
14 4.287997332138 1.749e-06
1099
15 4.287997231025 7.724e-07
1100
16 4.287997460821 4.035e-07
1101
17 4.287997673588 2.315e-07
1102
18 4.287997782287 1.204e-07
1103
-----------------------------------------
1104
Converged L-X-Perturbed Wfn to 5.487e-08
1106
Computing Mu-Y-Perturbed Wave Function (-0.128 E_h).
1107
Iter Pseudopolarizability RMS
1108
---- -------------------- -----------
1110
1 11.726514017569 3.351e-01
1111
2 12.667109931079 1.144e-01
1112
3 12.690846636665 1.675e-02
1113
4 12.697411702819 5.857e-03
1114
5 12.697296130341 1.117e-03
1115
6 12.697136805318 3.127e-04
1116
7 12.697162279706 8.608e-05
1117
8 12.697168324625 2.292e-05
1118
9 12.697165082881 6.916e-06
1119
10 12.697164294880 2.008e-06
1120
11 12.697164686331 4.233e-07
1121
12 12.697164944739 1.381e-07
1122
-----------------------------------------
1123
Converged Mu-Y-Perturbed Wfn to 4.605e-08
1125
Computing L-Y-Perturbed Wave Function (0.128 E_h).
1126
Iter Pseudopolarizability RMS
1127
---- -------------------- -----------
1129
1 9.270412814678 4.757e-01
1130
2 11.011131967018 2.340e-01
1131
3 11.257035878896 9.221e-02
1132
4 11.319589826816 3.813e-02
1133
5 11.328096062402 1.392e-02
1134
6 11.331035103280 3.893e-03
1135
7 11.331840633071 1.222e-03
1136
8 11.331703748367 4.737e-04
1137
9 11.331659632604 1.553e-04
1138
10 11.331671436257 7.708e-05
1139
11 11.331675484402 3.674e-05
1140
12 11.331681265766 1.376e-05
1141
13 11.331680314803 4.703e-06
1142
14 11.331680089977 2.074e-06
1143
15 11.331680548899 9.994e-07
1144
16 11.331681411308 5.321e-07
1145
17 11.331682048318 2.712e-07
1146
18 11.331682257418 1.115e-07
1147
-----------------------------------------
1148
Converged L-Y-Perturbed Wfn to 4.265e-08
1150
Computing Mu-Z-Perturbed Wave Function (-0.128 E_h).
1151
Iter Pseudopolarizability RMS
1152
---- -------------------- -----------
1154
1 12.409438809153 3.578e-01
1155
2 13.462126247372 1.154e-01
1156
3 13.482237512783 1.530e-02
1157
4 13.485852789662 4.442e-03
1158
5 13.485504614145 1.101e-03
1159
6 13.485469499788 2.556e-04
1160
7 13.485507103467 7.911e-05
1161
8 13.485506000032 2.541e-05
1162
9 13.485502941837 8.446e-06
1163
10 13.485502655522 2.727e-06
1164
11 13.485503284029 8.066e-07
1165
12 13.485503638285 2.037e-07
1166
-----------------------------------------
1167
Converged Mu-Z-Perturbed Wfn to 6.320e-08
1169
Computing L-Z-Perturbed Wave Function (0.128 E_h).
1170
Iter Pseudopolarizability RMS
1171
---- -------------------- -----------
1173
1 9.133135392613 4.778e-01
1174
2 10.927030325979 2.292e-01
1175
3 11.080910343187 5.746e-02
1176
4 11.099863670997 1.939e-02
1177
5 11.099969114016 1.096e-02
1178
6 11.102156710028 4.940e-03
1179
7 11.103196138941 1.851e-03
1180
8 11.103083656363 7.344e-04
1181
9 11.103083436153 2.438e-04
1182
10 11.103089830407 1.167e-04
1183
11 11.103105160141 5.351e-05
1184
12 11.103107462823 2.084e-05
1185
13 11.103105593598 7.992e-06
1186
14 11.103105360294 3.092e-06
1187
15 11.103105702708 1.266e-06
1188
16 11.103106065223 5.565e-07
1189
17 11.103106255884 3.115e-07
1190
18 11.103106304832 1.819e-07
1191
-----------------------------------------
1192
Converged L-Z-Perturbed Wfn to 8.976e-08
1194
Computing Mu-X-Perturbed Wave Function (0.128 E_h).
1195
Iter Pseudopolarizability RMS
1196
---- -------------------- -----------
1198
1 19.900739903180 7.415e-01
1199
2 24.202678751680 3.530e-01
1200
3 24.333910356350 5.786e-02
1201
4 24.386482739020 2.489e-02
1202
5 24.384010834430 7.288e-03
1203
6 24.382064757095 2.366e-03
1204
7 24.382700384907 9.330e-04
1205
8 24.382865386752 3.872e-04
1206
9 24.382703455326 2.028e-04
1207
10 24.382629170799 1.136e-04
1208
11 24.382672332697 5.108e-05
1209
12 24.382724886814 1.491e-05
1210
13 24.382739875961 4.837e-06
1211
14 24.382743484674 2.005e-06
1212
15 24.382742825676 7.537e-07
1213
16 24.382742467723 3.075e-07
1214
17 24.382742555645 1.381e-07
1215
-----------------------------------------
1216
Converged Mu-X-Perturbed Wfn to 6.116e-08
1218
Computing L*-X-Perturbed Wave Function (-0.128 E_h).
1219
Iter Pseudopolarizability RMS
1220
---- -------------------- -----------
1222
1 2.522418461944 2.099e-01
1223
2 2.920050887725 9.194e-02
1224
3 2.941680543529 1.609e-02
1225
4 2.942547759585 4.298e-03
1226
5 2.942362154091 1.619e-03
1227
6 2.942475660863 3.856e-04
1228
7 2.942500442092 1.022e-04
1229
8 2.942495400276 3.516e-05
1230
9 2.942494490381 1.030e-05
1231
10 2.942494453454 3.887e-06
1232
11 2.942494622552 1.223e-06
1233
12 2.942494733621 2.989e-07
1234
-----------------------------------------
1235
Converged L*-X-Perturbed Wfn to 8.750e-08
1237
Computing Mu-Y-Perturbed Wave Function (0.128 E_h).
1238
Iter Pseudopolarizability RMS
1239
---- -------------------- -----------
1241
1 15.276411580161 5.092e-01
1242
2 17.210436859043 2.109e-01
1243
3 17.286411621491 4.091e-02
1244
4 17.318464150352 1.854e-02
1245
5 17.318141243404 4.833e-03
1246
6 17.317143458278 1.713e-03
1247
7 17.317421048164 6.058e-04
1248
8 17.317471867674 1.907e-04
1249
9 17.317424140626 6.910e-05
1250
10 17.317410233227 2.580e-05
1251
11 17.317417993310 9.916e-06
1252
12 17.317425516569 4.665e-06
1253
13 17.317426564723 1.897e-06
1254
14 17.317426061705 8.193e-07
1255
15 17.317425618570 3.197e-07
1256
16 17.317425535903 1.607e-07
1257
-----------------------------------------
1258
Converged Mu-Y-Perturbed Wfn to 8.766e-08
1260
Computing L*-Y-Perturbed Wave Function (-0.128 E_h).
1261
Iter Pseudopolarizability RMS
1262
---- -------------------- -----------
1264
1 7.177210773786 3.126e-01
1265
2 8.011576158669 1.222e-01
1266
3 8.058973334791 2.985e-02
1267
4 8.062682483336 7.695e-03
1268
5 8.062430056260 2.264e-03
1269
6 8.062539126282 4.903e-04
1270
7 8.062576850396 1.186e-04
1271
8 8.062570141856 3.889e-05
1272
9 8.062567853494 9.756e-06
1273
10 8.062567984554 3.221e-06
1274
11 8.062568272402 1.140e-06
1275
12 8.062568539563 3.217e-07
1276
13 8.062568599417 1.046e-07
1277
-----------------------------------------
1278
Converged L*-Y-Perturbed Wfn to 3.987e-08
1280
Computing Mu-Z-Perturbed Wave Function (0.128 E_h).
1281
Iter Pseudopolarizability RMS
1282
---- -------------------- -----------
1284
1 16.014851550164 5.396e-01
1285
2 18.149151550624 2.121e-01
1286
3 18.218730260224 3.868e-02
1287
4 18.239339682636 1.507e-02
1288
5 18.237987729362 4.658e-03
1289
6 18.237839567455 1.504e-03
1290
7 18.238212082412 6.648e-04
1291
8 18.238168110947 2.924e-04
1292
9 18.238119211141 1.131e-04
1293
10 18.238112517988 4.594e-05
1294
11 18.238129058530 1.886e-05
1295
12 18.238138958469 5.440e-06
1296
13 18.238140661514 1.853e-06
1297
14 18.238140719041 7.411e-07
1298
15 18.238140495099 2.771e-07
1299
16 18.238140506967 1.229e-07
1300
-----------------------------------------
1301
Converged Mu-Z-Perturbed Wfn to 6.493e-08
1303
Computing L*-Z-Perturbed Wave Function (-0.128 E_h).
1304
Iter Pseudopolarizability RMS
1305
---- -------------------- -----------
1307
1 7.037581850166 3.147e-01
1308
2 7.888895964604 1.236e-01
1309
3 7.927304410507 2.188e-02
1310
4 7.929485708559 4.727e-03
1311
5 7.929052922352 1.852e-03
1312
6 7.929122001456 5.650e-04
1313
7 7.929177845460 1.652e-04
1314
8 7.929173470995 5.229e-05
1315
9 7.929172677085 1.264e-05
1316
10 7.929172392193 4.348e-06
1317
11 7.929172987326 1.561e-06
1318
12 7.929173319060 3.990e-07
1319
13 7.929173419524 1.342e-07
1320
-----------------------------------------
1321
Converged L*-Z-Perturbed Wfn to 4.665e-08
1323
CCSD Optical Rotation Tensor (Length Gauge):
1324
-------------------------------------------------------------------------
1325
Evaluated at omega = 0.128348 E_h (355.00 nm, 3.493 eV, 28169.04 cm-1)
1326
-------------------------------------------------------------------------
1330
0 -0.180382704902019 0.231277987431847 0.067393343761250
1331
1 0.011460348230276 -0.093901121535317 0.240574391143767
1332
2 0.302759541578336 -0.322187614304962 0.246888181079906
1334
Specific rotation using length-gauge electric-dipole Rosenfeld tensor.
1335
[alpha]_(0.128) = -130.56404 deg/[dm (g/cm^3)]
1337
------------------------------------------
1338
CCSD Length-Gauge Optical Rotation
1339
------------------------------------------
1341
E_h nm deg/[dm (g/cm^3)]
1342
----- ------ ------------------
1343
0.072 633.00 -38.80526
1344
0.128 355.00 -130.56404
1345
******************************************************************************
1346
tstop called on ganymede.local
1347
Tue Nov 15 17:04:40 2005
1349
user time = 42.80 seconds = 0.71 minutes
1350
system time = 86.85 seconds = 1.45 minutes
1351
total time = 81 seconds = 1.35 minutes
added
removed
tests/cc30/output.ref
